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KEYORGANICS-ZINC04118676

 MMsINC code: MMs02125251
Type: Neutral
Formula: C30H33NO3
SMILES:   O(CC)c1ccc(cc1)\C=C\1/CN(C\C(=C\c2ccc(OCC)cc2)\C/1O)Cc1ccccc
1
InChI:   InChI=1/C30H33NO3/c1-3-33-28-14-10-23(11-15-28)18-26-21-31(20-25-8-6-5-7-9-25)22-27(30(26)32)19-24-12-16-29(17-13-24)34-4-2/h5-19,30,32H,3-4,20-22H2,1-2H3/b26-18+,27-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.598 g/mol  logS: -6.52443  SlogP: 6.0941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07887  Sterimol/B1: 3.05791  Sterimol/B2: 3.43343  Sterimol/B3: 5.13197
  Sterimol/B4: 8.04028  Sterimol/L: 22.0367 
 
 Surface and Volume Properties
  Accessible surface: 773.13  Positive charged surface: 520.032  Negative charged surface: 253.099  Volume: 471.625
  Hydrophobic surface: 666.109  Hydrophilic surface: 107.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02125252
KEYORGANICS-ZINC04118676